1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium

C25H49N2+ — CID 175798459

IUPAC1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium
SMILESCCCCC1=C(C)N=C(C(C)(CCC)CCCC)[N+]1(CCCC)CCCC
InChIInChI=1S/C25H49N2/c1-8-13-17-23-22(6)26-24(25(7,18-12-5)19-14-9-2)27(23,20-15-10-3)21-16-11-4/h8-21H2,1-7H3/q+1
InChIKeyDACJMUPBIXAJOH-UHFFFAOYSA-N
MW377.68 g/mol
LogP8.23
Rot. Bonds15

About 1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium

1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium (PubChem CID 175798459) has the molecular formula C25H49N2+ and a molecular weight of 377.68 g/mol. Its IUPAC name is 1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium.

Molecular Properties

Compound Name1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium
PubChem CID175798459
Molecular FormulaC25H49N2+
Molecular Weight377.68 g/mol
Exact Mass377.39
IUPAC Name1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium
SMILESCCCCC1=C(C)N=C(C(C)(CCC)CCCC)[N+]1(CCCC)CCCC
InChIInChI=1S/C25H49N2/c1-8-13-17-23-22(6)26-24(25(7,18-12-5)19-14-9-2)27(23,20-15-10-3)21-16-11-4/h8-21H2,1-7H3/q+1
InChIKeyDACJMUPBIXAJOH-UHFFFAOYSA-N
XLogP8.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.68
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,2,4,5-Tetrakis-decyl-1-methylimidazol-1-ium
CID 68450106
1,1,2,4-Tetrakis-decyl-5-methylimidazol-1-ium
CID 69007509
4-Methyl-1-methylidene-2,5-di(undecan-2-yl)imidazol-1-ium
CID 69341949
1,1,2,4,5-Pentakis-decylimidazol-1-ium
CID 69394423
N,1-didodecyl-3,3,5-trimethylpyrrol-2-imine
CID 154088420
N,4,4-trimethyl-1-propan-2-yl-3,5,6,7-tetrahydroindol-2-imine
CID 155351240
5-methyl-N,1-di(propan-2-yl)-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-2-imine
CID 174319616
1,1,5-Tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium formate
CID 175798458
2-(6-Butan-2-yl-5,6-diethyldecan-5-yl)-1,4-diethyl-1,5-dimethylimidazol-1-ium
CID 175798462
1,1,4-Tributyl-5-ethyl-2-(4-ethyloctan-4-yl)imidazol-1-ium
CID 175798520
1,5-Dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium
CID 175301780

Frequently Asked Questions

What is the IUPAC name of 1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium?
The IUPAC name of 1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium (CID 175798459) is 1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium.
What is the SMILES notation for 1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium?
The canonical SMILES for 1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium is CCCCC1=C(C)N=C(C(C)(CCC)CCCC)[N+]1(CCCC)CCCC.
What is the InChIKey of 1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium?
The InChIKey is DACJMUPBIXAJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N2/c1-8-13-17-23-22(6)26-24(25(7,18-12-5)19-14-9-2)27(23,20-15-10-3)21-16-11-4/h8-21H2,1-7H3/q+1.
What are the key properties of 1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium?
1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium has a molecular weight of 377.68 g/mol, XLogP of 8.23, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium is sourced from PubChem (CID 175798459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).